PubChemLite - (2r,4s)-2-[(r)-benzylcarbamoyl-phenylacetyl-methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid (C23H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

InChIKey

UDMBRVGTYILYDX-SVFBPWRDSA-N

Compound name

(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	442.17952	203.9
[M+Na]+	464.16146	205.0
[M-H]-	440.16496	208.5
[M+NH4]+	459.20606	213.0
[M+K]+	480.13540	200.3
[M+H-H2O]+	424.16950	195.9
[M+HCOO]-	486.17044	214.6
[M+CH3COO]-	500.18609	227.2
[M+Na-2H]-	462.14691	200.5
[M]+	441.17169	201.8
[M]-	441.17279	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17952

203.9

[M+Na]+

464.16146

205.0

[M-H]-

440.16496

208.5

[M+NH4]+

459.20606

213.0

[M+K]+

480.13540

200.3

[M+H-H2O]+

424.16950

195.9

[M+HCOO]-

486.17044

214.6

[M+CH3COO]-

500.18609

227.2

[M+Na-2H]-

462.14691

200.5

[M]+

441.17169

201.8

[M]-

441.17279

201.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2r,4s)-2-[(r)-benzylcarbamoyl-phenylacetyl-methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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